Coherent spin transport through a six-coordinate FeN6 spin-crossover complex with two different spin configurations
Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin...
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Veröffentlicht in: | Chinese journal of chemical physics 2019-10, Vol.32 (5), p.579-585 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin (LS) and high-spin (HS) states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS↔HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments. According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF (LS) state to the ON (HS) state. Moreover, the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics. |
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ISSN: | 1674-0068 2327-2244 |
DOI: | 10.1063/1674-0068/cjcp1905104 |